As an alternative to MS-ARMD a NN-based reactive force field was
trained based on the PhysNet architecture,[1]}
which is designed to construct PES after learning
molecular properties like energy, forces, charges and dipole moments
from ab initio reference data. Here, MP2/aug-cc-pVTZ level of
theory[2]} is used for generation of ab initio
reference data and the energies, forces and dipole moments are
calculated using MOLPRO software package.
